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- W4311272529 abstract "ZnO plays a very important role in many catalytic processes involving H2, yet the details on their interactions and H2 activation mechanism are still missing, owing to the lack of a characterization method that provides resolution at the atomic scale and follows the fate of oxide surface species. Here, we apply 17O solid-state NMR spectroscopy in combination with DFT calculations to unravel the surface structure of ZnO nanorods and explore the H2 activation process. We show that six different types of oxygen ions in the surface and subsurface of ZnO can be distinguished. H2 undergoes heterolytic dissociation on three-coordinated surface zinc and oxygen ions, while the formed hydride species migrate to nearby oxygen species, generating a second hydroxyl site. When oxygen vacancies are present, homolytic dissociation of H2 occurs and zinc hydride species form from the vacancies. Reaction mechanisms on oxide surfaces can be explored in a similar manner." @default.
- W4311272529 created "2022-12-25" @default.
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- W4311272529 date "2022-12-13" @default.
- W4311272529 modified "2023-10-18" @default.
- W4311272529 title "Unveiling the Surface Structure of ZnO Nanorods and H<sub>2</sub> Activation Mechanisms with <sup>17</sup>O NMR Spectroscopy" @default.
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- W4311272529 doi "https://doi.org/10.1021/jacs.2c08356" @default.
- W4311272529 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36512749" @default.
- W4311272529 hasPublicationYear "2022" @default.
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